[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

C29H25ClF7N9O3 — CID 138552428

About [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 138552428) has the molecular formula C29H25ClF7N9O3 and a molecular weight of 716.02 g/mol. Its IUPAC name is [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• PubChem CID: 138552428
• Molecular Formula: C29H25ClF7N9O3
• Molecular Weight: 716.02 g/mol
• Exact Mass: 715.17
• IUPAC Name: [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• SMILES: C/N=C(\N)N(C(=O)c1ccc(-c2cnn(C(F)F)c2)cc1)[C@H](COC(=O)NC1(C(F)(F)F)CC1)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
• InChI: InChI=1S/C29H25ClF7N9O3/c1-39-26(38)45(24(47)16-4-2-15(3-5-16)18-11-41-44(12-18)25(33)34)21(13-49-27(48)43-28(8-9-28)29(35,36)37)17-6-7-19(30)20(10-17)46-23(22(31)32)40-14-42-46/h2-7,10-12,14,21-22,25H,8-9,13H2,1H3,(H2,38,39)(H,43,48)/t21-/m1/s1
• InChIKey: YELTYPKDLHJZHK-OAQYLSRUSA-N
• XLogP: 6.07
• TPSA: 145.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.02
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The IUPAC name of [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 138552428) is [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

What is the SMILES notation for [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The canonical SMILES for [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is C/N=C(\N)N(C(=O)c1ccc(-c2cnn(C(F)F)c2)cc1)[C@H](COC(=O)NC1(C(F)(F)F)CC1)c1ccc(Cl)c(-n2ncnc2C(F)F)c1.

What is the InChIKey of [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The InChIKey is YELTYPKDLHJZHK-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H25ClF7N9O3/c1-39-26(38)45(24(47)16-4-2-15(3-5-16)18-11-41-44(12-18)25(33)34)21(13-49-27(48)43-28(8-9-28)29(35,36)37)17-6-7-19(30)20(10-17)46-23(22(31)32)40-14-42-46/h2-7,10-12,14,21-22,25H,8-9,13H2,1H3,(H2,38,39)(H,43,48)/t21-/m1/s1.

What are the key properties of [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 716.02 g/mol, XLogP of 6.07, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 138552428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).